element(s): ['H', 'V'] AFLOW prototype label: AB2_tI24_141_c_h Parameter names: ['a', 'c/a', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.9333', '1.1441356', '0.50236441', '0.26726221'] model name: MEAM_LAMMPS_ShimKoKim_2013_NiVH__MO_612225165948_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'V'] representative atom coordinates = [[0. 0.25 0.125 ] [0. 0.25236441 0.39226221]] spacegroup = 141 cell = [[5.9333, 0, 0], [0, 5.9333, 0], [0, 0, 6.7885]] ========================================= Step Time Energy fmax BFGS: 0 21:36:19 -105.561471 2.468323 BFGS: 1 21:36:19 -106.869958 2.085229 BFGS: 2 21:36:19 -108.342988 1.501238 BFGS: 3 21:36:19 -109.328510 0.863028 BFGS: 4 21:36:19 -109.783355 0.587265 BFGS: 5 21:36:19 -109.836174 0.528999 BFGS: 6 21:36:19 -109.890251 0.487432 BFGS: 7 21:36:19 -110.012050 0.473108 BFGS: 8 21:36:19 -110.136089 0.535688 BFGS: 9 21:36:19 -110.262601 0.572366 BFGS: 10 21:36:19 -110.390283 0.588240 BFGS: 11 21:36:19 -110.517676 0.586130 BFGS: 12 21:36:19 -110.642921 0.568690 BFGS: 13 21:36:19 -110.763630 0.538150 BFGS: 14 21:36:19 -110.876910 0.493700 BFGS: 15 21:36:19 -110.978358 0.428096 BFGS: 16 21:36:19 -111.061036 0.325964 BFGS: 17 21:36:19 -111.111348 0.263225 BFGS: 18 21:36:19 -111.122410 0.252398 BFGS: 19 21:36:19 -111.130651 0.209109 BFGS: 20 21:36:19 -111.133316 0.198493 BFGS: 21 21:36:19 -111.149489 0.147622 BFGS: 22 21:36:19 -111.165642 0.139476 BFGS: 23 21:36:19 -111.182209 0.141267 BFGS: 24 21:36:19 -111.197913 0.146893 BFGS: 25 21:36:19 -111.210849 0.163852 BFGS: 26 21:36:19 -111.218767 0.175250 BFGS: 27 21:36:19 -111.220233 0.174338 BFGS: 28 21:36:19 -111.220951 0.169258 BFGS: 29 21:36:19 -111.222844 0.153346 BFGS: 30 21:36:19 -111.225630 0.134061 BFGS: 31 21:36:19 -111.230621 0.109731 BFGS: 32 21:36:19 -111.235908 0.097617 BFGS: 33 21:36:20 -111.241500 0.101958 BFGS: 34 21:36:20 -111.247258 0.102057 BFGS: 35 21:36:20 -111.253025 0.098996 BFGS: 36 21:36:20 -111.258649 0.093448 BFGS: 37 21:36:20 -111.263982 0.085876 BFGS: 38 21:36:20 -111.268891 0.076608 BFGS: 39 21:36:20 -111.273251 0.065872 BFGS: 40 21:36:20 -111.276951 0.053807 BFGS: 41 21:36:20 -111.279884 0.040460 BFGS: 42 21:36:20 -111.281943 0.025745 BFGS: 43 21:36:20 -111.283002 0.009240 BFGS: 44 21:36:20 -111.283110 0.002790 BFGS: 45 21:36:20 -111.283115 0.001633 BFGS: 46 21:36:20 -111.283118 0.000027 BFGS: 47 21:36:20 -111.283118 0.000006 BFGS: 48 21:36:20 -111.283118 0.000001 BFGS: 49 21:36:20 -111.283118 0.000000 BFGS: 50 21:36:20 -111.283118 0.000000 BFGS: 51 21:36:20 -111.283118 0.000000 Minimization converged after 51 steps. Maximum force component: 9.316462318812887e-10 eV/Angstrom Maximum stress component: 5.677538417785015e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] basis = [[0.00000000e+00 2.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 5.00000000e-01 3.75000000e-01] [7.50000000e-01 0.00000000e+00 8.75000000e-01] [2.50000000e-01 0.00000000e+00 8.75000000e-01] [2.50000000e-01 5.00000000e-01 3.75000000e-01] [5.00000000e-01 7.50000000e-01 6.25000000e-01] [0.00000000e+00 7.50000000e-01 1.25000000e-01] [0.00000000e+00 2.86583615e-01 4.52927549e-01] [5.00000000e-01 2.13416385e-01 9.52927549e-01] [7.13416385e-01 5.00000000e-01 7.02927549e-01] [7.86583615e-01 0.00000000e+00 2.02927549e-01] [5.00000000e-01 2.86583615e-01 2.97072451e-01] [1.16047656e-32 2.13416385e-01 7.97072451e-01] [7.86583615e-01 5.00000000e-01 4.70724513e-02] [7.13416385e-01 0.00000000e+00 5.47072451e-01] [2.86583615e-01 0.00000000e+00 5.47072451e-01] [2.13416385e-01 5.00000000e-01 4.70724513e-02] [2.13416385e-01 0.00000000e+00 2.02927549e-01] [2.86583615e-01 5.00000000e-01 7.02927549e-01] [5.00000000e-01 7.86583615e-01 9.52927549e-01] [0.00000000e+00 7.13416385e-01 4.52927549e-01] [4.47281469e-33 7.86583615e-01 7.97072451e-01] [5.00000000e-01 7.13416385e-01 2.97072451e-01]] cellpar = Cell([[5.912626645474394, 3.7132500138803696e-36, -4.703728228504146e-39], [1.7465496974483396e-36, 5.912626645474394, 7.768799575082439e-19], [1.2535574080316724e-37, 9.289226971718135e-19, 6.571046684509267]]) forces = [[-7.28787501e-32 1.09318125e-31 1.43636772e-50] [ 2.15278871e-68 7.28787501e-32 9.57578479e-51] [-5.46590626e-32 2.82405157e-31 -4.04972018e-32] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.09318125e-31 -3.64393751e-31 -4.78789239e-50] [ 1.70809571e-33 -9.10984377e-32 -2.02486009e-32] [-7.28787501e-32 7.28787501e-32 9.57578479e-51] [ 7.28787501e-32 4.57693401e-68 -5.79779267e-71] [ 7.18514385e-47 1.83072732e-10 9.31646232e-10] [-2.27746094e-32 -1.83072732e-10 9.31646232e-10] [-1.83072732e-10 1.31703117e-28 9.31646232e-10] [ 1.83072732e-10 1.31648458e-28 9.31646232e-10] [ 6.83238282e-32 1.83072732e-10 -9.31646232e-10] [-3.64393751e-32 -1.83072732e-10 -9.31646232e-10] [ 1.83072732e-10 -1.31703117e-28 -9.31646232e-10] [-1.83072732e-10 -1.31593799e-28 -9.31646232e-10] [ 1.83072732e-10 -1.31703117e-28 -9.31646232e-10] [-1.83072732e-10 -1.31739556e-28 -9.31646232e-10] [-1.83072732e-10 1.31666678e-28 9.31646232e-10] [ 1.83072732e-10 1.31775996e-28 9.31646232e-10] [-1.82196875e-32 1.83072732e-10 9.31646232e-10] [-3.63054413e-47 -1.83072732e-10 9.31646232e-10] [ 3.64393751e-32 1.83072732e-10 -9.31646232e-10] [ 6.83238282e-33 -1.83072732e-10 -9.31646232e-10]] stress = [ 5.67753842e-11 5.67753842e-11 -1.88924199e-11 -4.38196184e-28 -1.52825205e-48 6.28878474e-64] energy per atom = -4.636796585907914 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0